1-[1-(aminomethyl)-4-methylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol

C14H27NO3S — CID 79123717

IUPAC1-[1-(aminomethyl)-4-methylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol
SMILESCC1CCC(CN)(C2(O)CCCC2S(C)(=O)=O)CC1
InChIInChI=1S/C14H27NO3S/c1-11-5-8-13(10-15,9-6-11)14(16)7-3-4-12(14)19(2,17)18/h11-12,16H,3-10,15H2,1-2H3
InChIKeyWIGUBYDKRDJWFW-UHFFFAOYSA-N
MW289.44 g/mol
LogP1.47
Rot. Bonds3

About 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol

1-[1-(aminomethyl)-4-methylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol (PubChem CID 79123717) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol.

Molecular Properties

Compound Name1-[1-(aminomethyl)-4-methylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol
PubChem CID79123717
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Name1-[1-(aminomethyl)-4-methylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol
SMILESCC1CCC(CN)(C2(O)CCCC2S(C)(=O)=O)CC1
InChIInChI=1S/C14H27NO3S/c1-11-5-8-13(10-15,9-6-11)14(16)7-3-4-12(14)19(2,17)18/h11-12,16H,3-10,15H2,1-2H3
InChIKeyWIGUBYDKRDJWFW-UHFFFAOYSA-N
XLogP1.47
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol?
The IUPAC name of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol (CID 79123717) is 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol.
What is the SMILES notation for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol?
The canonical SMILES for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol is CC1CCC(CN)(C2(O)CCCC2S(C)(=O)=O)CC1.
What is the InChIKey of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol?
The InChIKey is WIGUBYDKRDJWFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-11-5-8-13(10-15,9-6-11)14(16)7-3-4-12(14)19(2,17)18/h11-12,16H,3-10,15H2,1-2H3.
What are the key properties of 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol?
1-[1-(aminomethyl)-4-methylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol has a molecular weight of 289.44 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(aminomethyl)-4-methylcyclohexyl]-2-methylsulfonylcyclopentan-1-ol is sourced from PubChem (CID 79123717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).